CID 10856744

189012-93-9

Structural Information

Molecular Formula
C9H10N2O2S
SMILES
C1=CC(=C2C(=C1CCN)SC(=O)N2)O
InChI
InChI=1S/C9H10N2O2S/c10-4-3-5-1-2-6(12)7-8(5)14-9(13)11-7/h1-2,12H,3-4,10H2,(H,11,13)
InChIKey
YPLJLRNXOFWVTL-UHFFFAOYSA-N
Compound name
7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

148
Patents

210.0463 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.053576 140.4
[M+Na]+ 233.035518 151.8
[M-H]- 209.039024 142.0
[M+NH4]+ 228.080123 160.3
[M+K]+ 249.009458 146.3
[M+H-H2O]+ 193.043560 135.3
[M+HCOO]- 255.044501 158.6
[M+CH3COO]- 269.060151 181.0
[M+Na-2H]- 231.020966 143.9
[M]+ 210.04575142 142.3
[M]- 210.04684858 142.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe